[Wien] (no subject)

[Sahra Sahraii]

Hello WIEN2k experts
I want
to study the optical properties of Al As1-x Px  (x=0,0.25,0.5,0.75, 1) but  I have some problems for doing this job .Would
you mind please helping me about these problems?
1-       Should I
consider a denser mesh for ordinary  compound
(AlP) than alloy (Al As0.75P0.25)?
 
2-      I have generated the structure files for  x=0,0.25,0.75 and 1 with no problem but I
have faced problem withthe compositions x= 0.5. during the initializing for x=0.5  the structure file from FCC structure will be
changed in to tetragonal structure? Is it true ?  in some articles a chalcopyrite structure is
considered for this composition? Why?
Best
regardsSahara Sahraii
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